N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine

C17H14BrF3N4 — CID 175277359

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25)
InChIKeyRXSJDEBSCSWMTF-UHFFFAOYSA-N
MW411.23 g/mol
LogP5.17
Rot. Bonds3

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine (PubChem CID 175277359) has the molecular formula C17H14BrF3N4 and a molecular weight of 411.23 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
PubChem CID175277359
Molecular FormulaC17H14BrF3N4
Molecular Weight411.23 g/mol
Exact Mass410.04
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25)
InChIKeyRXSJDEBSCSWMTF-UHFFFAOYSA-N
XLogP5.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.23
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine (CID 175277359) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine is CC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The InChIKey is RXSJDEBSCSWMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine has a molecular weight of 411.23 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine is sourced from PubChem (CID 175277359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).